2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide

C17H21N3O3 — CID 18975542

IUPAC2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide
SMILESCCCCCC(C(N)=O)c1cc(-c2ncc[nH]2)cc2c1OCO2
InChIInChI=1S/C17H21N3O3/c1-2-3-4-5-12(16(18)21)13-8-11(17-19-6-7-20-17)9-14-15(13)23-10-22-14/h6-9,12H,2-5,10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyRSWYNEKYCCGGCG-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.95
Rot. Bonds7

About 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide

2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide (PubChem CID 18975542) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide.

Molecular Properties

Compound Name2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide
PubChem CID18975542
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide
SMILESCCCCCC(C(N)=O)c1cc(-c2ncc[nH]2)cc2c1OCO2
InChIInChI=1S/C17H21N3O3/c1-2-3-4-5-12(16(18)21)13-8-11(17-19-6-7-20-17)9-14-15(13)23-10-22-14/h6-9,12H,2-5,10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyRSWYNEKYCCGGCG-UHFFFAOYSA-N
XLogP2.95
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
CID 139684216
3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
2-[4-(1-amino-1-oxooctadecan-2-yl)phenyl]octadecanamide
CID 18459559
2-(2-aminophenyl)octanamide
CID 141183798
ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
CID 54392650
2-(2-oxobenzimidazol-5-yl)heptanamide
CID 175851863
3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
CID 122570121
2-phenylheptanamide
CID 67221214
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
2-ethyl-4-(1H-imidazol-2-yl)aniline
CID 55268227
2-(2-iodophenyl)hexanamide
CID 141277814

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide?
The IUPAC name of 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide (CID 18975542) is 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide.
What is the SMILES notation for 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide?
The canonical SMILES for 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide is CCCCCC(C(N)=O)c1cc(-c2ncc[nH]2)cc2c1OCO2.
What is the InChIKey of 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide?
The InChIKey is RSWYNEKYCCGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-3-4-5-12(16(18)21)13-8-11(17-19-6-7-20-17)9-14-15(13)23-10-22-14/h6-9,12H,2-5,10H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide?
2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide has a molecular weight of 315.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-imidazol-2-yl)-1,3-benzodioxol-4-yl]heptanamide is sourced from PubChem (CID 18975542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).